ACCESSION: MSBNK-Athens_Univ-AU260103
RECORD_TITLE: Azinphos methyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2601

CH$NAME: Azinphos methyl
CH$NAME: Azinphos-methyl
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₃O₃PS₂
CH$EXACT_MASS: 317.0057699
CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS 86-50-0
CH$LINK: CHEBI 2953
CH$LINK: KEGG C11018
CH$LINK: PUBCHEM CID:2268
CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2181
CH$LINK: COMPTOX DTXSID3020122

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.910 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 318.0128
MS$FOCUSED_ION: PRECURSOR_M/Z 318.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-cd409d6c36afa259d223
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9812 C4HN2OS+ 5 124.9804 6.08
  125.9837 C3[13]CHN2OS+ 1 125.9843 -4.57
  126.9762 C4HN2O[34]S+ 1 126.9768 -4.39
  132.0434 C8H6NO+ 4 132.0444 -7.33
  133.0467 C7[13]CH6NO+ 1 133.0483 -11.7
  142.9912 C4H3N2O2S+ 7 142.991 1.64
  144.9862 C4H3N2O2[34]S+ 1 144.9873 -7.68
  150.0539 C8H8NO2+ 2 150.055 -6.95
  151.058 C7[13]CH8NO2+ 1 151.0589 -5.42
  151.9909 C5H2N3OS+ 6 151.9913 -2.85
  160.0492 C7H13PS+ 4 160.047 13.88
  161.0524 C6[13]CH13PS+ 1 161.0509 9.39
  167.0153 C6H5N3OS+ 7 167.0148 3.08
  170.9681 C5H3N2OS2+ 5 170.9681 -0.43
  182.9921 C6H5N3S2+ 8 182.9919 0.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  124.9812 30392 178
  125.9837 896 5
  126.9762 1812 10
  132.0434 170180 999
  133.0467 13628 79
  142.9912 18240 107
  144.9862 1292 7
  150.0539 7740 45
  151.058 1144 6
  151.9909 936 5
  160.0492 11776 69
  161.0524 1160 6
  167.0153 4688 27
  170.9681 2856 16
  182.9921 1452 8
//